benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol

C26H34O7 — CID 90417811

IUPACbenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
SMILESC=CCC(C(C)O)C(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C8H16O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-4-5-8(6(2)9)7(3)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);4,6-10H,1,5H2,2-3H3;1-5H,(H,8,9)
InChIKeyMETJNTMMFQOFLR-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.20
Rot. Bonds7

About benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol

benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol (PubChem CID 90417811) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol.

Molecular Properties

Compound Namebenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
PubChem CID90417811
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Namebenzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol
SMILESC=CCC(C(C)O)C(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1
InChIInChI=1S/C11H12O3.C8H16O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-4-5-8(6(2)9)7(3)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);4,6-10H,1,5H2,2-3H3;1-5H,(H,8,9)
InChIKeyMETJNTMMFQOFLR-UHFFFAOYSA-N
XLogP4.20
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;2,3-di(propan-2-yl)butane-1,4-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90417879
benzoic acid;hex-3-yne-2,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415261
benzoic acid;4-ethyl-2,2,6,6-tetramethylheptane-3,5-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 90415009
benzoic acid;2-methyl-1-phenylpropane-1,3-diol;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid
CID 175366871
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-diol
CID 90418064
benzoic acid;2-methylhept-6-ene-2,4-diol
CID 66896154
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
CID 90415366
CID 174550209
CID 174550209
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742
benzoic acid;dec-1-ene-4,6-diol
CID 68742296
(2S,3R)-3-phenylhex-5-en-2-ol
CID 129363226

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol?
The IUPAC name of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol (CID 90417811) is benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol.
What is the SMILES notation for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol?
The canonical SMILES for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol is C=CCC(C(C)O)C(C)O.Cc1cc(C)c(C(=O)C(=O)O)c(C)c1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol?
The InChIKey is METJNTMMFQOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C8H16O2.C7H6O2/c1-6-4-7(2)9(8(3)5-6)10(12)11(13)14;1-4-5-8(6(2)9)7(3)10;8-7(9)6-4-2-1-3-5-6/h4-5H,1-3H3,(H,13,14);4,6-10H,1,5H2,2-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol?
benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol has a molecular weight of 458.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-oxo-2-(2,4,6-trimethylphenyl)acetic acid;3-prop-2-enylpentane-2,4-diol is sourced from PubChem (CID 90417811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).